5,6-difluoro-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 236802
• Molecular Formular: C7H5F2N3
• Molecular Mass: 169.1315064
• Monoisotopic Mass: 169.04515362
• SMILES: n1c([nH]c2c1cc(c(c2)F)F)N
• Canonical SMILES: Nc1[nH]c2c(n1)cc(c(c2)F)F
• InChI: InChI=1S/C7H5F2N3/c8-3-1-5-6(2-4(3)9)12-7(10)11-5/h1-2H,(H3,10,11,12)
• InChIKey: ARMZWEKTPLCJKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-difluoro-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 5,6-difluoro-1H-1,3-benzodiazol-2-amine
• Synonyms: 5,6-difluoro-1H-1,3-benzodiazol-2-amine

Database IDs

• MDL Number: MFCD16845540
• PubChem SID: 164292712
• PubChem CID: 10678708

CALCULATED PROPERTIES

• Acid pKa: 12.3340225
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.014245111
• LogD (pH = 7.4): 0.5376679
• Log P: 1.400232
• Molar Refractivity: 39.575 cm^3
• Polarizability: 15.172127 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 1.585

Product Information

• Purity: 95%